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State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2V	¹A₁
1	2	yes	CS (bent)	¹A^'

	hartrees
Energy at 0K	-190.175689
Energy at 298.15K
HF Energy	-189.579556
Nuclear repulsion energy	88.179738

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3108	2964	26.03
2	A₁	2338	2230	872.53
3	A₁	1797	1713	34.87
4	A₁	1499	1429	3.01
5	A₁	922	879	3.26
6	B₁	1001	954	27.16
7	B₁	648	618	26.04
8	B₁	211	202	0.90
9	B₂	3185	3037	10.24
10	B₂	1078	1028	1.67
11	B₂	465	443	14.76
12	B₂	139i	132i	20.10

Atom	y (Å)	z (Å)
C1	0.000	-1.881
C2	0.000	-0.557
C3	0.000	0.725
O4	0.000	1.899
H5	0.927	-2.457
H6	-0.927	-2.457

	C1	C2	C3	O4	H5	H6
C1		1.3239	2.6062	3.7801	1.0912	1.0912
C2	1.3239		1.2823	2.4562	2.1140	2.1140
C3	2.6062	1.2823		1.1739	3.3145	3.3145
O4	3.7801	2.4562	1.1739		4.4538	4.4538
H5	1.0912	2.1140	3.3145	4.4538		1.8534
H6	1.0912	2.1140	3.3145	4.4538	1.8534

All results from a given calculation for C₃H₂O (Propadienal)

using model chemistry: CCSD/6-311G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS (bent))

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	180.000	C2	C1	H5	121.872
C2	C1	H6	121.872	C2	C3	O4	180.000
H5	C1	H6	116.256

	hartrees
Energy at 0K	-190.176986
Energy at 298.15K
HF Energy	-189.578638
Nuclear repulsion energy	88.448254

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3200	3051	9.68
2	A'	3116	2971	24.83
3	A'	2234	2130	917.17
4	A'	1762	1680	8.81
5	A'	1503	1433	1.79
6	A'	1086	1036	24.88
7	A'	943	899	1.54
8	A'	505	482	13.29
9	A'	165	158	25.86
10	A"	999	952	29.94
11	A"	714	681	15.43
12	A"	269	256	2.41

Atom	x (Å)	y (Å)
C1	1.050	-1.488
C2	0.000	-0.666
C3	-0.357	0.597
O4	-0.894	1.631
H5	2.082	-1.134
H6	0.914	-2.569

	C1	C2	C3	O4	H5	H6
C1		1.3335	2.5154	3.6755	1.0915	1.0895
C2	1.3335		1.3125	2.4650	2.1341	2.1109
C3	2.5154	1.3125		1.1653	2.9906	3.4114
O4	3.6755	2.4650	1.1653		4.0623	4.5726
H5	1.0915	2.1341	2.9906	4.0623		1.8511
H6	1.0895	2.1109	3.4114	4.5726	1.8511

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	143.836	C2	C1	H5	122.979
C2	C1	H6	120.865	C2	C3	O4	168.313
H5	C1	H6	116.155

All results from a given calculation for C3H2O (Propadienal)

using model chemistry: CCSD/6-311G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS (bent))

All results from a given calculation for C₃H₂O (Propadienal)